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ASINEX-ZINC01330163

 MMsINC code: MMs00237069
Type: Neutral
Formula: C20H17FN4O3S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(=O)NC1CC1)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C20H17FN4O3S/c21-14-5-1-13(2-6-14)19-24-25-20(28-19)29-11-17(26)22-15-7-3-12(4-8-15)18(27)23-16-9-10-16/h1-8,16H,9-11H2,(H,22,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=91.4575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -7.96497  SlogP: 3.4987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00792872  Sterimol/B1: 2.82324  Sterimol/B2: 3.16571  Sterimol/B3: 4.37342
  Sterimol/B4: 5.00852  Sterimol/L: 24.6109 
 
 Surface and Volume Properties
  Accessible surface: 699.909  Positive charged surface: 366.465  Negative charged surface: 333.444  Volume: 362
  Hydrophobic surface: 463.926  Hydrophilic surface: 235.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.